3081927 -OEChem-10051722563D 70 71 0 1 0 0 0 0 0999 V2000 1.1594 -2.7230 1.6377 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3631 0.3537 -0.6654 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5035 0.6871 -1.9244 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2621 1.4207 -0.0131 N 0 0 2 0 0 0 0 0 0 0 0 0 0.7675 -1.3839 -0.2410 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0587 1.0089 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9163 2.0923 0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3163 2.8067 0.4468 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1214 3.3576 0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3949 0.5338 0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5805 -0.2715 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2861 1.9331 0.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7024 1.3082 -0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8081 0.6440 0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9613 -0.4508 0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9353 0.4014 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2551 1.1498 -0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1674 3.1138 0.6777 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2835 0.4304 0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5506 -1.8251 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3935 -3.5576 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5307 0.3138 -0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5978 -2.5220 0.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8152 1.1290 -0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1185 -4.0364 -1.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7765 -2.9167 -0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4998 -4.7762 0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0230 0.5086 -0.8313 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0518 0.2312 -0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3333 1.0393 -0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6545 2.8397 1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9937 3.4223 -0.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2670 3.9203 -0.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3509 3.9883 1.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3805 -0.1548 -0.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3943 -0.0189 1.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7051 1.8477 -1.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7974 2.0607 0.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8517 -0.3887 -0.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9591 -0.0967 0.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1037 -1.2651 -0.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3043 1.9784 0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2418 1.6075 -1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6430 4.0622 0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0083 3.1231 -0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5471 3.1137 1.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5078 -0.5324 0.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7236 1.1716 1.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7095 -2.2505 1.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9401 -2.5142 -0.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5051 -1.8199 -0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5092 -0.4881 -0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5335 -0.1720 0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7941 1.6606 -1.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8678 1.8881 0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1653 -3.2232 -2.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1291 -4.4524 -1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5321 -4.8144 -1.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0845 -2.3605 0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8054 -2.2416 -1.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5369 -3.6841 -0.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1803 -5.5322 0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8772 -4.4852 1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4770 -5.2510 1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0678 -0.3191 0.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0121 -0.5111 -0.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3635 1.5789 -1.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2044 0.3780 -0.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4195 1.7688 0.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8448 0.4035 -1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 2 0 0 0 0 2 28 1 0 0 0 0 2 70 1 0 0 0 0 3 28 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 23 1 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 11 2 0 0 0 0 7 9 1 0 0 0 0 7 12 2 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 13 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 22 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 28 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 23 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 22 24 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 24 29 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 29 30 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 M END > DB12971 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/TXIIZHHIOHVWJD-UHFFFAOYSA-N/SDF?record_type=3d > CCCCCCCCN1CCC2=C1C(NC(=O)C(C)(C)C)=C(C)C(CC(O)=O)=C2C > InChI=1S/C25H40N2O3/c1-7-8-9-10-11-12-14-27-15-13-19-17(2)20(16-21(28)29)18(3)22(23(19)27)26-24(30)25(4,5)6/h7-16H2,1-6H3,(H,26,30)(H,28,29) > TXIIZHHIOHVWJD-UHFFFAOYSA-N > C25H40N2O3 > 416.606 > 416.303893156 > 4 > 70 > 50.454747932008736 > 0 > 2 > 0 > 0 > 2-[7-(2,2-dimethylpropanamido)-4,6-dimethyl-1-octyl-2,3-dihydro-1H-indol-5-yl]acetic acid > 4.94 > 6.551835830399229 > -5.27 > 0 > 2 > -1 > 14.039427155613911 > 4.7392126776268295 > 3.6027996183275377 > 69.64000000000001 > 126.02919999999996 > 11 > 0 > 2.22e-03 g/l > pactimibe > 0 $$$$